methyl 3-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 329073
• Molecular Formular: C23H26N4O5S
• Molecular Mass: 470.54134
• Monoisotopic Mass: 470.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cn1nc(cc1)C)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C23H26N4O5S/c1-16-3-8-26(24-16)14-21(29)25-7-4-18-22(23(30)31-2)19(13-20(28)27(18)10-9-25)32-11-5-17-6-12-33-15-17/h3,6,8,12-13,15H,4-5,7,9-11,14H2,1-2H3
• InChIKey: QVJRIEPQBZHSFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-[2-(3-methylpyrazol-1-yl)acetyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(3-methyl-1H-pyrazol-1-yl)acetyl]-7-oxo-9-[2-(3-thienyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.77436733
• LogD (pH = 7.4): 0.7752417
• Log P: 0.7752528
• Molar Refractivity: 136.0782 cm^3
• Polarizability: 46.71969 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.27
• LOG S: -4.58
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 7